4-(4-sulfanylbutyl)benzenethiol

C10H14S2 — CID 129086521

IUPAC4-(4-sulfanylbutyl)benzenethiol
SMILESSCCCCc1ccc(S)cc1
InChIInChI=1S/C10H14S2/c11-8-2-1-3-9-4-6-10(12)7-5-9/h4-7,11-12H,1-3,8H2
InChIKeyDPUILGOJNSPUTN-UHFFFAOYSA-N
MW198.36 g/mol
LogP3.23
Rot. Bonds4

About 4-(4-sulfanylbutyl)benzenethiol

4-(4-sulfanylbutyl)benzenethiol (PubChem CID 129086521) has the molecular formula C10H14S2 and a molecular weight of 198.36 g/mol. Its IUPAC name is 4-(4-sulfanylbutyl)benzenethiol.

Molecular Properties

Compound Name4-(4-sulfanylbutyl)benzenethiol
PubChem CID129086521
Molecular FormulaC10H14S2
Molecular Weight198.36 g/mol
Exact Mass198.05
IUPAC Name4-(4-sulfanylbutyl)benzenethiol
SMILESSCCCCc1ccc(S)cc1
InChIInChI=1S/C10H14S2/c11-8-2-1-3-9-4-6-10(12)7-5-9/h4-7,11-12H,1-3,8H2
InChIKeyDPUILGOJNSPUTN-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.36
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(6-sulfanylhexyl)benzenethiol
CID 86209304
5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol
CID 91071669
8-[4-(sulfanylmethyl)phenyl]octane-1-thiol
CID 86216591
4-(8-sulfanyloctyl)phenol
CID 58675994
6-[4-(6-sulfanylhexyl)phenyl]hexan-1-ol
CID 71362156
4-(4-octadecylphenyl)benzenethiol
CID 134936183
6-(4-methoxyphenyl)hexane-1-thiol
CID 10799192
4-(4-ethoxyphenyl)butane-1-thiol
CID 94681692
6-(4-nitrophenyl)hexane-1-thiol
CID 10586091
3-(4-ethenylphenyl)propane-1-thiol
CID 59552728
4-butylbenzenethiol;4-propan-2-ylbenzenethiol
CID 162129320
ethane;3-(4-propan-2-ylphenyl)propane-1-thiol
CID 144873954

Frequently Asked Questions

What is the IUPAC name of 4-(4-sulfanylbutyl)benzenethiol?
The IUPAC name of 4-(4-sulfanylbutyl)benzenethiol (CID 129086521) is 4-(4-sulfanylbutyl)benzenethiol.
What is the SMILES notation for 4-(4-sulfanylbutyl)benzenethiol?
The canonical SMILES for 4-(4-sulfanylbutyl)benzenethiol is SCCCCc1ccc(S)cc1.
What is the InChIKey of 4-(4-sulfanylbutyl)benzenethiol?
The InChIKey is DPUILGOJNSPUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S2/c11-8-2-1-3-9-4-6-10(12)7-5-9/h4-7,11-12H,1-3,8H2.
What are the key properties of 4-(4-sulfanylbutyl)benzenethiol?
4-(4-sulfanylbutyl)benzenethiol has a molecular weight of 198.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfanylbutyl)benzenethiol is sourced from PubChem (CID 129086521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).